6R3K
 
 | | Structure of human Programmed cell death 1 ligand 1 (PD-L1) with low molecular mass inhibitor | | 分子名称: | (2~{S},4~{R})-1-[[5-chloranyl-2-[(3-cyanophenyl)methoxy]-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-phenyl]methoxy]phenyl]methyl]-4-oxidanyl-pyrrolidine-2-carboxylic acid, 1,2-ETHANEDIOL, Programmed cell death 1 ligand 1 | | 著者 | Zak, K.M, Grudnik, P, Skalniak, L, Dubin, G, Holak, T.A. | | 登録日 | 2019-03-20 | | 公開日 | 2019-04-03 | | 最終更新日 | 2024-01-24 | | 実験手法 | X-RAY DIFFRACTION (2.2 Å) | | 主引用文献 | Terphenyl-Based Small-Molecule Inhibitors of Programmed Cell Death-1/Programmed Death-Ligand 1 Protein-Protein Interaction.
J.Med.Chem., 64, 2021
|
|
8AI7
 | | Structure of carbamoylated human butyrylcholinesterase upon reaction with 3-(((2-cycloheptylethyl)(methyl)amino)methyl)-1H-indol-7-yl N,N-dimethylcarbamate | | 分子名称: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[alpha-L-fucopyranose-(1-6)]2-acetamido-2-deoxy-beta-D-glucopyranose, 3-[[2-cycloheptylethyl(methyl)amino]methyl]-1~{H}-indol-7-ol, ... | | 著者 | Brazzolotto, X, Meden, A, Knez, D, Gobec, S, Nachon, F. | | 登録日 | 2022-07-25 | | 公開日 | 2023-02-01 | | 最終更新日 | 2024-02-07 | | 実験手法 | X-RAY DIFFRACTION (2.13 Å) | | 主引用文献 | Pseudo-irreversible butyrylcholinesterase inhibitors: Structure-activity relationships, computational and crystallographic study of the N-dialkyl O-arylcarbamate warhead.
Eur.J.Med.Chem., 247, 2023
|
|
7KHL
 | | BRD4-BD1 Compound6 (methyl 4-(3,5-difluoropyridin-2-yl)-10-methyl-7-((methylsulfonyl)methyl)-11-oxo-3,4,10,11-tetrahydro-1H-1,4,10-triazadibenzo[cd,f]azulene-6-carboxylate) | | 分子名称: | Bromodomain-containing protein 4, GLYCEROL, methyl 7-(3,5-difluoropyridin-2-yl)-2-methyl-10-[(methylsulfonyl)methyl]-3-oxo-3,4,6,7-tetrahydro-2H-2,4,7-triazadibenzo[cd,f]azulene-9-carboxylate | | 著者 | Murray, J.M. | | 登録日 | 2020-10-21 | | 公開日 | 2021-02-24 | | 最終更新日 | 2023-10-18 | | 実験手法 | X-RAY DIFFRACTION (1.286 Å) | | 主引用文献 | Antibody-Mediated Delivery of Chimeric BRD4 Degraders. Part 2: Improvement of In Vitro Antiproliferation Activity and In Vivo Antitumor Efficacy.
J.Med.Chem., 64, 2021
|
|
7KHH
 | | Ternary complex of VHL/BRD4-BD1/Compound9 (4-(3,5-difluoropyridin-2-yl)-N-(11-(((S)-1-((2S,4R)-4-hydroxy-2-((4-(4-methylthiazol-5-yl)benzyl)carbamoyl)pyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl)amino)-11-oxoundecyl)-10-methyl-7-((methylsulfonyl)methyl)-11-oxo-3,4,10,11-tetrahydro-1H-1,4,10-triazadibenzo[cd,f]azulene-6-carboxamide) | | 分子名称: | Bromodomain-containing protein 4, Elongin-B, Elongin-C, ... | | 著者 | Murray, J.M. | | 登録日 | 2020-10-21 | | 公開日 | 2021-02-24 | | 最終更新日 | 2023-10-18 | | 実験手法 | X-RAY DIFFRACTION (2.281 Å) | | 主引用文献 | Antibody-Mediated Delivery of Chimeric BRD4 Degraders. Part 2: Improvement of In Vitro Antiproliferation Activity and In Vivo Antitumor Efficacy.
J.Med.Chem., 64, 2021
|
|
7BO3
 | | Human Butyrylcholinesterase in complex with N-(2-(1H-Indol-3-yl)ethyl)-2-cycloheptyl-N-methylethan-1-amine | | 分子名称: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[alpha-L-fucopyranose-(1-6)]2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | 著者 | Brazzolotto, X, Meden, A, Knez, D, Nachon, F, Gobec, S. | | 登録日 | 2021-01-23 | | 公開日 | 2022-03-02 | | 最終更新日 | 2024-01-31 | | 実験手法 | X-RAY DIFFRACTION (2.2 Å) | | 主引用文献 | From tryptophan-based amides to tertiary amines: Optimization of a butyrylcholinesterase inhibitor series.
Eur.J.Med.Chem., 234, 2022
|
|
7BO4
 | | Human Butyrylcholinesterase in complex with 3-(2-(butyl(2-cycloheptylethyl)amino)ethyl)-1H-indol-6-ol | | 分子名称: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[alpha-L-fucopyranose-(1-6)]2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | 著者 | Brazzolotto, X, Meden, A, Knez, D, Nachon, F, Gobec, S. | | 登録日 | 2021-01-23 | | 公開日 | 2022-03-02 | | 最終更新日 | 2024-01-31 | | 実験手法 | X-RAY DIFFRACTION (2.401 Å) | | 主引用文献 | From tryptophan-based amides to tertiary amines: Optimization of a butyrylcholinesterase inhibitor series.
Eur.J.Med.Chem., 234, 2022
|
|
3R84
 | | Structure of the Mediator head subcomplex Med11/22 | | 分子名称: | Mediator of RNA polymerase II transcription subunit 11, Mediator of RNA polymerase II transcription subunit 22 | | 著者 | Seizl, M, Lariviere, L, Pfaffenender, T, Wenzeck, L, Cramer, P. | | 登録日 | 2011-03-23 | | 公開日 | 2011-04-27 | | 最終更新日 | 2017-11-08 | | 実験手法 | X-RAY DIFFRACTION (2.05 Å) | | 主引用文献 | Mediator head subcomplex Med11/22 contains a common helix bundle building block with a specific function in transcription initiation complex stabilization.
Nucleic Acids Res., 39, 2011
|
|
2YMW
 | |
3LSF
 | | Piracetam bound to the ligand binding domain of GluA2 | | 分子名称: | 2-(2-oxopyrrolidin-1-yl)acetamide, GLUTAMIC ACID, Glutamate receptor 2, ... | | 著者 | Ahmed, A.H, Ptak, C.P, Oswald, R.E. | | 登録日 | 2010-02-12 | | 公開日 | 2010-03-16 | | 最終更新日 | 2023-09-06 | | 実験手法 | X-RAY DIFFRACTION (1.851 Å) | | 主引用文献 | Piracetam Defines a New Binding Site for Allosteric Modulators of alpha-Amino-3-hydroxy-5-methyl-4-isoxazole-propionic Acid (AMPA) Receptors.
J.Med.Chem., 53, 2010
|
|
3LSL
 | |
3LSX
 | | Piracetam bound to the ligand binding domain of GluA3 | | 分子名称: | 2-(2-oxopyrrolidin-1-yl)acetamide, GLUTAMIC ACID, GluA3 S1S2 domain, ... | | 著者 | Ahmed, A.H, Oswald, R.E. | | 登録日 | 2010-02-13 | | 公開日 | 2011-03-16 | | 最終更新日 | 2023-09-06 | | 実験手法 | X-RAY DIFFRACTION (2.006 Å) | | 主引用文献 | Piracetam Defines a New Binding Site for Allosteric Modulators of alpha-Amino-3-hydroxy-5-methyl-4-isoxazole-propionic Acid (AMPA) Receptors.
J.Med.Chem., 53, 2010
|
|
3LSW
 | | Aniracetam bound to the ligand binding domain of GluA3 | | 分子名称: | 1-(4-METHOXYBENZOYL)-2-PYRROLIDINONE, GLUTAMIC ACID, GluA2 S1S2 domain, ... | | 著者 | Ahmed, A.H, Oswald, R.E. | | 登録日 | 2010-02-13 | | 公開日 | 2010-03-16 | | 最終更新日 | 2023-09-06 | | 実験手法 | X-RAY DIFFRACTION (1.752 Å) | | 主引用文献 | Piracetam Defines a New Binding Site for Allosteric Modulators of alpha-Amino-3-hydroxy-5-methyl-4-isoxazole-propionic Acid (AMPA) Receptors.
J.Med.Chem., 53, 2010
|
|
6ALY
 | | Solution structure of yeast Med15 ABD2 residues 277-368 | | 分子名称: | Mediator of RNA polymerase II transcription subunit 15 | | 著者 | Tuttle, L.M, Pacheco, D, Warfield, L, Hahn, S, Klevit, R.E. | | 登録日 | 2017-08-08 | | 公開日 | 2018-03-21 | | 最終更新日 | 2024-05-15 | | 実験手法 | SOLUTION NMR | | 主引用文献 | Gcn4-Mediator Specificity Is Mediated by a Large and Dynamic Fuzzy Protein-Protein Complex.
Cell Rep, 22, 2018
|
|
5U0P
 | | Cryo-EM structure of the transcriptional Mediator | | 分子名称: | Mediator complex subunit 10, Mediator complex subunit 11, Mediator complex subunit 14, ... | | 著者 | Tsai, K.-L, Yu, X, Gopalan, S, Chao, T.-C, Zhang, Y, Florens, L, Washburn, M.P, Murakami, K, Conaway, R.C, Conaway, J.W, Asturias, F. | | 登録日 | 2016-11-26 | | 公開日 | 2017-03-08 | | 最終更新日 | 2024-03-13 | | 実験手法 | ELECTRON MICROSCOPY (4.4 Å) | | 主引用文献 | Mediator structure and rearrangements required for holoenzyme formation.
Nature, 544, 2017
|
|
5U0S
 | | Cryo-EM structure of the Mediator-RNAPII complex | | 分子名称: | Mediator complex subunit 10, Mediator complex subunit 11, Mediator complex subunit 14, ... | | 著者 | Tsai, K.-L, Yu, X, Gopalan, S, Chao, T.-C, Zhang, Y, Florens, L, Washburn, M.P, Murakami, K, Conaway, R.C, Conaway, J.W, Asturias, F. | | 登録日 | 2016-11-26 | | 公開日 | 2017-03-08 | | 最終更新日 | 2020-01-01 | | 実験手法 | ELECTRON MICROSCOPY (7.8 Å) | | 主引用文献 | Mediator structure and rearrangements required for holoenzyme formation.
Nature, 544, 2017
|
|
3QD0
 | | Phosphoinositide-Dependent Kinase-1 (PDK1) kinase domain with (2R,5S)-1-[2-Amino-6-(3-amino-1H-indazol-6-yl)-4-pyrimidinyl]-6-methyl-N-phenyl-3-piperidinecarboxamide | | 分子名称: | (3S,6R)-1-[2-amino-6-(3-amino-2H-indazol-6-yl)pyrimidin-4-yl]-6-methyl-N-phenylpiperidine-3-carboxamide, 3-phosphoinositide-dependent protein kinase 1, GLYCEROL, ... | | 著者 | Medina, J.R, Becker, C.J, Blackledge, C.W, Duquenne, C, Feng, Y, Grant, S.W, Heerding, D, Li, W.H, Miller, W.H, Romeril, S.P, Scherzer, D, Shu, A, Bobko, M.A, Chadderton, A.R, Dumble, M, Gradiner, C.M, Gilbert, S, Liu, Q, Rabindran, S.K, Sudakin, V, Xiang, H, Brady, P.G, Campobasso, N, Ward, P, Axten, J.M. | | 登録日 | 2011-01-17 | | 公開日 | 2011-03-09 | | 最終更新日 | 2024-02-21 | | 実験手法 | X-RAY DIFFRACTION (1.99 Å) | | 主引用文献 | Structure-Based Design of Potent and Selective 3-Phosphoinositide-Dependent Kinase-1 (PDK1) Inhibitors.
J.Med.Chem., 54, 2011
|
|
3QCS
 | | Phosphoinositide-Dependent Kinase-1 (PDK1) kinase domain with 6-[2-Amino-6-(4-morpholinyl)-4-pyrimidinyl]-1H-indazol-3-amine | | 分子名称: | 3-phosphoinositide-dependent protein kinase 1, 6-[2-amino-6-(morpholin-4-yl)pyrimidin-4-yl]-2H-indazol-3-amine, GLYCEROL, ... | | 著者 | Medina, J.R, Becker, C.J, Blackledge, C.W, Duquenne, C, Feng, Y, Grant, S.W, Heerding, D, Li, W.H, Miller, W.H, Romeril, S.P, Scherzer, D, Shu, A, Bobko, M.A, Chadderton, A.R, Dumble, M, Gradiner, C.M, Gilbert, S, Liu, Q, Rabindran, S.K, Sudakin, V, Xiang, H, Brady, P.G, Campobasso, N, Ward, P, Axten, J.M. | | 登録日 | 2011-01-17 | | 公開日 | 2011-03-09 | | 最終更新日 | 2017-11-08 | | 実験手法 | X-RAY DIFFRACTION (2.487 Å) | | 主引用文献 | Structure-Based Design of Potent and Selective 3-Phosphoinositide-Dependent Kinase-1 (PDK1) Inhibitors.
J.Med.Chem., 54, 2011
|
|
3QCQ
 | | Phosphoinositide-Dependent Kinase-1 (PDK1) kinase domain with 6-(3-Amino-1H-indazol-6-yl)-N4-ethyl-2,4-pyrimidinediamine | | 分子名称: | 3-phosphoinositide-dependent protein kinase 1, 6-(3-amino-2H-indazol-6-yl)-N~4~-ethylpyrimidine-2,4-diamine, GLYCEROL, ... | | 著者 | Medina, J.R, Becker, C.J, Blackledge, C.W, Duquenne, C, Feng, Y, Grant, S.W, Heerding, D, Li, W.H, Miller, W.H, Romeril, S.P, Scherzer, D, Shu, A, Bobko, M.A, Chadderton, A.R, Dumble, M, Gradiner, C.M, Gilbert, S, Liu, Q, Rabindran, S.K, Sudakin, V, Xiang, H, Brady, P.G, Campobasso, N, Ward, P, Axten, J.M. | | 登録日 | 2011-01-17 | | 公開日 | 2011-03-09 | | 最終更新日 | 2011-07-13 | | 実験手法 | X-RAY DIFFRACTION (2.501 Å) | | 主引用文献 | Structure-Based Design of Potent and Selective 3-Phosphoinositide-Dependent Kinase-1 (PDK1) Inhibitors.
J.Med.Chem., 54, 2011
|
|
3QCY
 | | Phosphoinositide-Dependent Kinase-1 (PDK1) kinase domain with 4-[2-Amino-6-(3-amino-1H-indazol-6-yl)-4-pyrimidinyl]-N-phenyl-2-morpholinecarboxamide | | 分子名称: | (2S)-4-[2-amino-6-(3-amino-2H-indazol-6-yl)pyrimidin-4-yl]-N-phenylmorpholine-2-carboxamide, 3-phosphoinositide-dependent protein kinase 1, GLYCEROL, ... | | 著者 | Medina, J.R, Becker, C.J, Blackledge, C.W, Duquenne, C, Feng, Y, Grant, S.W, Heerding, D, Li, W.H, Miller, W.H, Romeril, S.P, Scherzer, D, Shu, A, Bobko, M.A, Chadderton, A.R, Dumble, M, Gradiner, C.M, Gilbert, S, Liu, Q, Rabindran, S.K, Sudakin, V, Xiang, H, Brady, P.G, Campobasso, N, Ward, P, Axten, J.M. | | 登録日 | 2011-01-17 | | 公開日 | 2011-03-09 | | 最終更新日 | 2024-02-21 | | 実験手法 | X-RAY DIFFRACTION (2.2 Å) | | 主引用文献 | Structure-Based Design of Potent and Selective 3-Phosphoinositide-Dependent Kinase-1 (PDK1) Inhibitors.
J.Med.Chem., 54, 2011
|
|
3QCX
 | | Phosphoinositide-Dependent Kinase-1 (PDK1) kinase domain with 6-{2-Amino-6-[(3R)-3-methyl-4-morpholinyl]-4-pyrimidinyl}-1H-indazol-3-amine | | 分子名称: | 3-phosphoinositide-dependent protein kinase 1, 6-{2-amino-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl}-2H-indazol-3-amine, GLYCEROL, ... | | 著者 | Medina, J.R, Becker, C.J, Blackledge, C.W, Duquenne, C, Feng, Y, Grant, S.W, Heerding, D, Li, W.H, Miller, W.H, Romeril, S.P, Scherzer, D, Shu, A, Bobko, M.A, Chadderton, A.R, Dumble, M, Gradiner, C.M, Gilbert, S, Liu, Q, Rabindran, S.K, Sudakin, V, Xiang, H, Brady, P.G, Campobasso, N, Ward, P, Axten, J.M. | | 登録日 | 2011-01-17 | | 公開日 | 2011-03-09 | | 最終更新日 | 2011-11-16 | | 実験手法 | X-RAY DIFFRACTION (2.3 Å) | | 主引用文献 | Structure-Based Design of Potent and Selective 3-Phosphoinositide-Dependent Kinase-1 (PDK1) Inhibitors.
J.Med.Chem., 54, 2011
|
|
3QD3
 | | Phosphoinositide-Dependent Kinase-1 (PDK1) kinase domain with 1,1-Dimethylethyl {(3R,6S)-1-[2-amino-6-(3-amino-1H-indazol-6-yl)-4-pyrimidinyl]-6-methyl-3-piperidinyl}carbamate | | 分子名称: | 3-phosphoinositide-dependent protein kinase 1, GLYCEROL, SULFATE ION, ... | | 著者 | Medina, J.R, Becker, C.J, Blackledge, C.W, Duquenne, C, Feng, Y, Grant, S.W, Heerding, D, Li, W.H, Miller, W.H, Romeril, S.P, Scherzer, D, Shu, A, Bobko, M.A, Chadderton, A.R, Dumble, M, Gradiner, C.M, Gilbert, S, Liu, Q, Rabindran, S.K, Sudakin, V, Xiang, H, Brady, P.G, Campobasso, N, Ward, P, Axten, J.M. | | 登録日 | 2011-01-17 | | 公開日 | 2011-03-09 | | 最終更新日 | 2011-07-13 | | 実験手法 | X-RAY DIFFRACTION (2 Å) | | 主引用文献 | Structure-Based Design of Potent and Selective 3-Phosphoinositide-Dependent Kinase-1 (PDK1) Inhibitors.
J.Med.Chem., 54, 2011
|
|
3QD4
 | | Phosphoinositide-Dependent Kinase-1 (PDK1) kinase domain with 1,1-Dimethylethyl{(3R,5R)-1-[2-amino-6-(3-amino-1H-indazol-6-yl)-4-pyrimidinyl]-5-methyl-3-piperidinyl}carbamate | | 分子名称: | 3-phosphoinositide-dependent protein kinase 1, SULFATE ION, tert-butyl {(3R,5R)-1-[2-amino-6-(3-amino-2H-indazol-6-yl)pyrimidin-4-yl]-5-methylpiperidin-3-yl}carbamate | | 著者 | Medina, J.R, Becker, C.J, Blackledge, C.W, Duquenne, C, Feng, Y, Grant, S.W, Heerding, D, Li, W.H, Miller, W.H, Romeril, S.P, Scherzer, D, Shu, A, Bobko, M.A, Chadderton, A.R, Dumble, M, Gradiner, C.M, Gilbert, S, Liu, Q, Rabindran, S.K, Sudakin, V, Xiang, H, Brady, P.G, Campobasso, N, Ward, P, Axten, J.M. | | 登録日 | 2011-01-17 | | 公開日 | 2011-03-09 | | 最終更新日 | 2024-02-21 | | 実験手法 | X-RAY DIFFRACTION (2.3 Å) | | 主引用文献 | Structure-Based Design of Potent and Selective 3-Phosphoinositide-Dependent Kinase-1 (PDK1) Inhibitors.
J.Med.Chem., 54, 2011
|
|
6XTA
 | | Recombinant human butyrylcholinesterase in complex with (2S)-N-[2-(1-benzylazepan-4-yl)ethyl]-2-(butylamino)-3-(1H-indol-3-yl)propanamide | | 分子名称: | (2~{S})-2-(butylamino)-3-(1~{H}-indol-3-yl)-~{N}-[2-[(4~{R})-1-(phenylmethyl)azepan-4-yl]ethyl]propanamide, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | 著者 | Brazzolotto, X, Nachon, F, Meden, A, Knez, D, Gobec, S. | | 登録日 | 2020-01-15 | | 公開日 | 2020-10-28 | | 最終更新日 | 2024-01-24 | | 実験手法 | X-RAY DIFFRACTION (2.5 Å) | | 主引用文献 | Structure-activity relationship study of tryptophan-based butyrylcholinesterase inhibitors.
Eur.J.Med.Chem., 208, 2020
|
|
8I0C
 | | Crystal structure of Aldo-keto reductase 1C3 complexed with compound S0703 | | 分子名称: | 1-[4-[3,5-bis(chloranyl)phenyl]-3-fluoranyl-phenyl]cyclopropane-1-carboxylic acid, Aldo-keto reductase family 1 member C3, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE | | 著者 | Jiang, J, He, S, Liu, Y, Fang, P, Sun, H. | | 登録日 | 2023-01-10 | | 公開日 | 2023-09-20 | | 実験手法 | X-RAY DIFFRACTION (2.33 Å) | | 主引用文献 | Development of Biaryl-Containing Aldo-Keto Reductase 1C3 (AKR1C3) Inhibitors for Reversing AKR1C3-Mediated Drug Resistance in Cancer Treatment.
J.Med.Chem., 66, 2023
|
|
8OJM
 | | Galectin-3 in complex with 2,6-anhydro-3-deoxy-3-S-(beta-D-galactopyranosyl)-3-thio-D-glycero-D-galacto-heptonamide | | 分子名称: | (2~{R},3~{S},4~{S},5~{S},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxane-2-carboxamide, 1-thio-beta-D-galactopyranose, Galectin-3, ... | | 著者 | Tsagkarakou, A.S, Leonidas, D.D. | | 登録日 | 2023-03-24 | | 公開日 | 2023-09-13 | | 最終更新日 | 2023-09-20 | | 実験手法 | X-RAY DIFFRACTION (1.8 Å) | | 主引用文献 | Strong Binding of C -Glycosylic1,2-Thiodisaccharides to Galectin-3─Enthalpy-Driven Affinity Enhancement by Water-Mediated Hydrogen Bonds.
J.Med.Chem., 66, 2023
|
|
